Dynamics of a photoactive supramolecular complex formed by a bis(acridiniumporphyrin) receptor and a tetra-pyridyl porphyrin guest

The complexation of a bis(acridinium-porphyrin) tweezer with a tetra-pyridyl porphyrin guest (Figure 1) has been investigated by innovative ab-initio molecular dynamics simulation based on the extended tight binding (xTB) approach.1 This supramolecular system demonstrates potential for light-driven applications, making it a relevant candidate for energy collection and conversion functions.2 The study of the dynamic properties of the system is crucial for understanding its flexibility and stability, as well as the nature of intermolecular interactions. This dynamic analysis provides a deeper insight into the process of complex formation and useful information for the interpretation of the photophysics of the system, highlighting the potential of optimizing this kind of supramolecular structures for advanced technological applications in areas such as molecular sensing, catalysis and solar energy collection and conversion.